100997870
  -OEChem-12282221353D

 32 33  0     1  0  0  0  0  0999 V2000
    1.3513    0.6253    0.1266 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2261    0.0339   -1.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -0.4447   -0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9325   -1.8418    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -2.1021   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    0.3784   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -0.9762    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    1.9519   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.2683   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200    3.0417    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -0.2438    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963   -0.1265   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -0.0806    1.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    0.0528    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -0.4347   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -2.6199   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -1.9508    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -2.1732   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -3.0605    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    1.1163    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101    0.4403   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -0.9937    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -1.1295    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    2.0049   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    2.1764   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    4.0179    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    2.9227    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    3.0904   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -0.3414    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -0.1365   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2238   -0.0563    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    0.1831    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100997870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
15
22
6
19
21
20
5
12
4
9
10
18
24
17
23
16
11
13
14
2
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
11 -0.15
12 0.16
13 -0.15
14 0.16
2 -0.62
29 0.15
3 0.41
30 0.15
31 0.15
32 0.15
6 0.27
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
6 1 3 4 5 6 7 rings
6 2 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
06051AEE00000001

> <PUBCHEM_MMFF94_ENERGY>
23.759

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411981334550336094
104564 63 18124887759101334324
10465860 250 17749942263889470130
10980938 120 18410856581473361220
11471102 20 18409164402670532159
11578080 2 17198500868163218273
124424 183 17749380438784898474
12759256 9 18411981373173178926
13538477 17 17417805171457475351
14115302 16 17489010644115661423
14251717 144 18410851057818721839
14993402 34 18273214179585000846
15219456 202 17967254212684096575
15775835 57 17988085620182489825
16945 1 18411983567811783374
17357990 137 17488206874987315545
1813 80 17914634769219379302
18186145 218 18271811275546027212
19049666 15 17823126839870521925
20201158 50 18113618936999629531
20279233 1 17749109967572675795
20339313 130 18341340993836469102
20559304 39 18343029886414368976
20645476 183 17917710236333280055
20671657 1 18268996551844201532
20711985 327 18271527498741087598
20711985 344 17615690639886282970
20715346 28 17749390420526180149
21061003 4 18262807267436149803
21130352 189 18334855004608542460
21524375 3 17840028781736992340
21639500 275 18339071696078048261
22096605 113 18266451186820977237
22112679 90 17203332238536040241
2255824 54 18342177816700757052
23175994 123 18261679151600463102
23388829 49 18202282472458198240
23419403 2 14427900903774406730
23526113 38 17969488329996260707
23559900 14 16805600318606458178
23598291 2 18059856207315053517
2748010 2 17976548526434461188
305870 269 18123188163074809160
31174 14 18261971737725991113
3286 77 18260552233923508311
350125 39 17832997417978037760
474 4 18199462349745241208
568465 68 17968111793136343698
58734987 86 18409733932809243414
63268167 104 18412824698480848304
6992083 37 17988359256759268591
7364860 26 18340487862991868784
74978 22 18341898536162320727
77492 1 17775847904284878047
81228 2 17687467858495947360
84936 182 17915454110960611177

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
5.55
2.28
1.06
2.57
1.5
-0.05
-0.66
-0.43
-2.77
-0.07
0.85
-0.03
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.547

> <PUBCHEM_SHAPE_VOLUME>
159.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$